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Molecule
Lignoceric Acid
CAS: 557-59-5 · C24H48O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 557-59-5
- Molecular Formula
- C24H48O2
- Molecular Mass
- 368.65 g/mol
Identifiers
CAS Registry Number
557-59-5
SMILES
CCCCCCCCCCCCCCCCCCCCCCCC(=O)O
InChI Key
QZZGJDVWLFXDLK-UHFFFAOYSA-N
InChI
InChI=1S/C24H48O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26/h2-23H2,1H3,(H,25,26)
Names and Synonyms
- Lignoceric Acid Synonym
- Tetracosanoic acid Synonym
- Lignoceric acid Synonym
- n-Tetracosanoic acid Synonym
- FL 88 (fatty acid) Synonym
- FL 88 Synonym
- L 88 (fatty acid) Synonym
- L 88 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 368.65 g/mol | CAS Common Chemistry |
| 368.64600000000013 g/mol | RDKit | |
| 368.646 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Lignoceric_acid | CAS Common Chemistry |
| Canonical SMILES | O=C(O)CCCCCCCCCCCCCCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C24H48O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26/h2-23H2,1H3,(H,25,26) | CAS Common Chemistry |
| InChI Key | InChIKey=QZZGJDVWLFXDLK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 84.2 °C | CAS Common Chemistry |
| Name | Tetracosanoic acid | CAS Common Chemistry |
| Lignoceric acid | CAS Common Chemistry | |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 22 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 8.673100000000005 | RDKit |
| 8.6731 | RDKit | |
| 8.73 | chempirical lib | |
| Molar Refractivity | 114.88380000000011 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9583 | RDKit |
| 0.96 | chempirical lib | |
| Exact Mass | 368.3654307759999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 368.65 g/mol. Edit any field — others recompute live.
